56840755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 25 25 27 27 27 28 28 28 17 20 27 26 28 6 7 33 12 13 9 10 8 29 30 11 31 32 12 14 13 15 16 17 18 19 21 34 22 35 20 36 25 23 37 24 38 26 23 39 24 40 41 42 26 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7.2641 7.2641 8.9962 4.666 4.666 4.666 5.5321 5.5321 3.8 5.5321 6.3981 3.8 5.5321 2.9061 6.426 6.3981 7.2641 2.9061 6.426 7.2641 2 7.3321 2 7.3321 8.1301 8.1301 6.3981 9.8622 5.7441 6.1426 5.32 4.9215 4.1291 2.9132 6.4188 5.8612 2.9132 6.4188 1.4643 7.8678 1.4643 7.8678 8.6671 6.7081 5.8612 6.0881 9.5522 10.3991 10.1722 -0.4827 3.5173 2.5173 -0.9827 -3.9827 -1.9827 -0.4827 0.5173 -2.4827 -2.4827 1.0173 -3.4827 -3.4827 -1.948 -1.948 2.0173 0.5173 -4.0173 -4.0173 2.5173 -2.4618 -2.4618 -3.5035 -3.5035 1.0173 2.0173 4.0173 2.0173 -1.0653 -0.375 1.0999 0.4097 -0.6727 -1.328 -1.328 2.3273 -4.6373 -4.6373 -2.1498 -2.1498 -3.8156 -3.8156 0.7073 4.5543 4.3273 3.4804 1.4804 1.7073 2.5543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 10 11 11 12 13 14 15 16 17 18 19 20 21 22 25 12 13 9 10 12 14 13 15 16 17 18 19 21 22 20 25 23 24 26 23 24 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000010000000000000000000000000000000003C60C1000000000000B1FC00001E0050000001AC0CC19E0632C6F2C81400A003246244008288202122240898A03EECB80D26E2C4F1DB84342A64D011CAEA1790D0F20E201001008002C0004020020100058000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromo-4,5-dimethoxy-phenyl)ethyl]acridin-9-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-9-acridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]acridin-9-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]acridin-9-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bromanyl-4,5-dimethoxy-phenyl)ethyl]acridin-9-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acridin-9-yl-[2-(2-bromo-4,5-dimethoxy-phenyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21BrN2O2/c1-27-21-13-15(18(24)14-22(21)28-2)11-12-25-23-16-7-3-5-9-19(16)26-20-10-6-4-8-17(20)23/h3-10,13-14H,11-12H2,1-2H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXXFZEURNJCFOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.07864 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21BrN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C(=C1)CCNC2=C3C=CC=CC3=NC4=CC=CC=C42)Br)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C(=C1)CCNC2=C3C=CC=CC3=NC4=CC=CC=C42)Br)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.07864 28 0 0 0 0 0 0 0 1 -1